
 CHEMBL335248

 99 99  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL335248

>  <PubChem CID>
10009596

>  <Formula>
C32H53N7O6S

>  <Molecular Weight>
663.879000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanamide

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCN

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCCCN

>  <InChI Std. ID>
InChI=1S/C32H53N7O6S/c1-20(2)17-24(30(43)38-23(29(34)42)14-16-46-5)37-27(41)19-35-32(45)28(21(3)4)39-31(44)25(18-22-11-7-6-8-12-22)36-26(40)13-9-10-15-33/h6-8,11-12,20-21,23-25,28H,9-10,13-19,33H2,1-5H3,(H2,34,42)(H,35,45)(H,36,40)(H,37,41)(H,38,43)(H,39,44)/t23-,24-,25-,28-/m0/s1

>  <InChI Key>
AXBNZSCWPTYORA-MGDCHWCSSA-N

